element(s): ['B', 'C'] AFLOW prototype label: A13B2_hR15_166_a2h_c Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6550523', '2.1452831', '0.11908067', '0.30348774', '0.81837974', '0.50756755', '0.82402382'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C'] representative atom coordinates = [[0. 0. 0. ] [0.82836933 0.17163067 0.47511841] [0.89451458 0.10548542 0.61305297] [0. 0. 0.11908067]] spacegroup = 166 cell = [[5.6551, 0, 0], [-2.82755, 4.8974602609414, 0], [0, 0, 12.1317]] ========================================= Step Time Energy fmax BFGS: 0 12:26:59 -465.990027 63.638854 BFGS: 1 12:26:59 -482.114618 31.156827 BFGS: 2 12:26:59 -494.838544 26.222326 BFGS: 3 12:26:59 -499.121451 21.465882 BFGS: 4 12:26:59 -501.903527 18.272009 BFGS: 5 12:26:59 -504.079527 15.992761 BFGS: 6 12:26:59 -505.967583 14.247873 BFGS: 7 12:27:00 -507.677589 12.885134 BFGS: 8 12:27:00 -509.284703 11.750303 BFGS: 9 12:27:00 -510.816351 10.802411 BFGS: 10 12:27:00 -512.297774 9.992427 BFGS: 11 12:27:00 -513.740973 9.289814 BFGS: 12 12:27:00 -515.156077 8.673113 BFGS: 13 12:27:01 -516.549319 8.465056 BFGS: 14 12:27:01 -517.910775 8.379005 BFGS: 15 12:27:01 -519.234730 8.291524 BFGS: 16 12:27:01 -520.523521 8.203767 BFGS: 17 12:27:02 -521.779900 8.113880 BFGS: 18 12:27:02 -523.005364 8.022836 BFGS: 19 12:27:02 -524.201304 7.929669 BFGS: 20 12:27:02 -525.368609 7.834794 BFGS: 21 12:27:02 -526.508144 7.737750 BFGS: 22 12:27:02 -527.620526 7.638791 BFGS: 23 12:27:03 -528.706360 7.537715 BFGS: 24 12:27:03 -529.766636 7.434880 BFGS: 25 12:27:03 -530.799480 7.339422 BFGS: 26 12:27:03 -531.809516 7.242891 BFGS: 27 12:27:03 -532.797597 7.133957 BFGS: 28 12:27:04 -533.761123 7.084993 BFGS: 29 12:27:04 -534.700654 7.064784 BFGS: 30 12:27:04 -535.616445 7.040551 BFGS: 31 12:27:04 -536.508990 7.013465 BFGS: 32 12:27:04 -537.378620 6.982983 BFGS: 33 12:27:05 -538.225821 6.950154 BFGS: 34 12:27:05 -539.050956 6.914411 BFGS: 35 12:27:05 -539.854527 6.876836 BFGS: 36 12:27:05 -540.636921 6.836713 BFGS: 37 12:27:05 -541.398945 6.805238 BFGS: 38 12:27:06 -542.141267 6.763948 BFGS: 39 12:27:06 -542.863418 6.718500 BFGS: 40 12:27:06 -543.566627 6.673045 BFGS: 41 12:27:07 -544.251033 6.625764 BFGS: 42 12:27:07 -544.917836 6.593184 BFGS: 43 12:27:07 -545.566074 6.543376 BFGS: 44 12:27:08 -546.197664 6.493751 BFGS: 45 12:27:08 -546.813442 6.446374 BFGS: 46 12:27:08 -547.412928 6.391405 BFGS: 47 12:27:09 -547.997280 6.346556 BFGS: 48 12:27:09 -548.566679 6.292928 BFGS: 49 12:27:09 -549.122579 6.251156 BFGS: 50 12:27:09 -549.664317 6.191779 BFGS: 51 12:27:09 -550.192873 6.144924 BFGS: 52 12:27:10 -550.708553 6.090432 BFGS: 53 12:27:10 -551.212684 6.039960 BFGS: 54 12:27:10 -551.704916 5.992874 BFGS: 55 12:27:10 -552.185437 5.942897 BFGS: 56 12:27:10 -552.654634 5.891704 BFGS: 57 12:27:11 -553.113239 5.846497 BFGS: 58 12:27:11 -553.561457 5.795984 BFGS: 59 12:27:11 -553.999816 5.747057 BFGS: 60 12:27:11 -554.428760 5.698531 BFGS: 61 12:27:11 -554.848653 5.650575 BFGS: 62 12:27:11 -555.259985 5.603362 BFGS: 63 12:27:12 -555.663114 5.556833 BFGS: 64 12:27:12 -556.058689 5.514638 BFGS: 65 12:27:12 -556.447210 5.469540 BFGS: 66 12:27:12 -556.828751 5.424669 BFGS: 67 12:27:12 -557.203572 5.381784 BFGS: 68 12:27:12 -557.572783 5.352617 BFGS: 69 12:27:12 -557.936080 5.314292 BFGS: 70 12:27:12 -558.293447 5.271365 BFGS: 71 12:27:12 -558.645619 5.232541 BFGS: 72 12:27:12 -558.992740 5.192670 BFGS: 73 12:27:13 -559.335096 5.154864 BFGS: 74 12:27:13 -559.673082 5.117269 BFGS: 75 12:27:13 -560.006774 5.081001 BFGS: 76 12:27:13 -560.336693 5.045401 BFGS: 77 12:27:13 -560.662771 5.010918 BFGS: 78 12:27:13 -560.985618 4.977140 BFGS: 79 12:27:13 -561.305054 4.944631 BFGS: 80 12:27:13 -561.621982 4.919638 BFGS: 81 12:27:13 -561.935921 4.888524 BFGS: 82 12:27:13 -562.247609 4.858223 BFGS: 83 12:27:14 -562.556914 4.833284 BFGS: 84 12:27:14 -562.864406 4.813554 BFGS: 85 12:27:14 -563.170386 4.791166 BFGS: 86 12:27:14 -563.474305 4.761431 BFGS: 87 12:27:14 -563.776713 4.738165 BFGS: 88 12:27:14 -564.077528 4.711904 BFGS: 89 12:27:15 -564.377077 4.689532 BFGS: 90 12:27:15 -564.675356 4.665604 BFGS: 91 12:27:15 -564.972757 4.650280 BFGS: 92 12:27:15 -565.269259 4.626641 BFGS: 93 12:27:16 -565.565120 4.607878 BFGS: 94 12:27:16 -565.860220 4.587807 BFGS: 95 12:27:16 -566.154833 4.569623 BFGS: 96 12:27:17 -566.448980 4.551955 BFGS: 97 12:27:17 -566.742836 4.535099 BFGS: 98 12:27:17 -567.036463 4.519275 BFGS: 99 12:27:17 -567.329997 4.503955 BFGS: 100 12:27:18 -567.623500 4.489688 BFGS: 101 12:27:18 -567.917082 4.475822 BFGS: 102 12:27:18 -568.210773 4.462670 BFGS: 103 12:27:18 -568.504857 4.450767 BFGS: 104 12:27:19 -568.799382 4.440000 BFGS: 105 12:27:19 -569.094671 4.430553 BFGS: 106 12:27:19 -569.390724 4.422714 BFGS: 107 12:27:19 -569.687930 4.416068 BFGS: 108 12:27:19 -569.986192 4.411677 BFGS: 109 12:27:20 -570.286064 4.407863 BFGS: 110 12:27:20 -570.587158 4.408088 BFGS: 111 12:27:20 -570.891261 4.415111 BFGS: 112 12:27:20 -571.194242 4.404019 BFGS: 113 12:27:20 -571.505717 4.430093 BFGS: 114 12:27:20 -571.814953 4.444764 BFGS: 115 12:27:21 -572.124524 4.465684 BFGS: 116 12:27:21 -572.435096 4.483272 BFGS: 117 12:27:21 -572.746308 4.494343 BFGS: 118 12:27:21 -573.059543 4.513152 BFGS: 119 12:27:21 -573.374414 4.524425 BFGS: 120 12:27:21 -573.692400 4.545478 BFGS: 121 12:27:22 -574.012752 4.557059 BFGS: 122 12:27:22 -574.337179 4.582397 BFGS: 123 12:27:22 -574.664233 4.604417 BFGS: 124 12:27:22 -574.996640 4.645111 BFGS: 125 12:27:23 -575.330192 4.685886 BFGS: 126 12:27:23 -575.654052 4.756770 BFGS: 127 12:27:23 -576.002604 4.795103 BFGS: 128 12:27:23 -576.343623 4.858479 BFGS: 129 12:27:24 -576.683679 4.925389 BFGS: 130 12:27:24 -577.029262 4.982616 BFGS: 131 12:27:24 -577.383833 5.042346 BFGS: 132 12:27:25 -577.745895 5.096311 BFGS: 133 12:27:25 -578.114835 5.153595 BFGS: 134 12:27:25 -578.489629 5.207388 BFGS: 135 12:27:25 -578.870501 5.265815 BFGS: 136 12:27:25 -579.256967 5.320972 BFGS: 137 12:27:26 -579.649589 5.381725 BFGS: 138 12:27:26 -580.047982 5.438730 BFGS: 139 12:27:26 -580.453457 5.502518 BFGS: 140 12:27:27 -580.864867 5.559592 BFGS: 141 12:27:27 -581.283490 5.628831 BFGS: 142 12:27:27 -581.708322 5.688200 BFGS: 143 12:27:28 -582.140894 5.763378 BFGS: 144 12:27:28 -582.579758 5.821533 BFGS: 145 12:27:28 -583.027533 5.909509 BFGS: 146 12:27:29 -583.480450 5.946495 BFGS: 147 12:27:29 -583.839465 5.654953 BFGS: 148 12:27:29 -584.328286 5.756365 BFGS: 149 12:27:29 -584.808455 5.823684 BFGS: 150 12:27:29 -585.301873 5.905670 BFGS: 151 12:27:30 -585.802677 5.986716 BFGS: 152 12:27:30 -586.312667 6.071973 BFGS: 153 12:27:30 -586.832619 6.160527 BFGS: 154 12:27:30 -587.362288 6.251726 BFGS: 155 12:27:31 -587.902373 6.346376 BFGS: 156 12:27:31 -588.453474 6.444992 BFGS: 157 12:27:31 -589.015674 6.550926 BFGS: 158 12:27:32 -589.589929 6.656723 BFGS: 159 12:27:32 -590.175913 6.765529 BFGS: 160 12:27:32 -590.774551 6.878719 BFGS: 161 12:27:32 -591.386225 6.995992 BFGS: 162 12:27:33 -592.011545 7.117650 BFGS: 163 12:27:33 -592.651086 7.243787 BFGS: 164 12:27:33 -593.305482 7.374573 BFGS: 165 12:27:33 -593.975398 7.510152 BFGS: 166 12:27:33 -594.661904 7.650678 BFGS: 167 12:27:33 -595.365436 7.797221 BFGS: 168 12:27:34 -596.086841 7.948699 BFGS: 169 12:27:34 -596.826849 8.105144 BFGS: 170 12:27:34 -597.586427 8.267093 BFGS: 171 12:27:34 -598.366517 8.434655 BFGS: 172 12:27:34 -599.168151 8.608010 BFGS: 173 12:27:34 -599.993598 8.806418 BFGS: 174 12:27:34 -600.844633 8.989998 BFGS: 175 12:27:35 -601.720687 9.179087 BFGS: 176 12:27:35 -602.623474 9.376364 BFGS: 177 12:27:35 -603.554042 9.579976 BFGS: 178 12:27:36 -604.513925 9.790156 BFGS: 179 12:27:36 -605.504656 10.006632 BFGS: 180 12:27:36 -606.527969 10.229381 BFGS: 181 12:27:37 -607.585920 10.459057 BFGS: 182 12:27:37 -608.679959 10.693810 BFGS: 183 12:27:38 -609.812444 10.935510 BFGS: 184 12:27:38 -610.986661 11.182945 BFGS: 185 12:27:38 -612.203067 11.435383 BFGS: 186 12:27:39 -613.463901 11.692295 BFGS: 187 12:27:39 -614.771412 11.952964 BFGS: 188 12:27:39 -616.128139 12.217852 BFGS: 189 12:27:40 -617.536388 12.485777 BFGS: 190 12:27:40 -618.998556 12.756078 BFGS: 191 12:27:40 -620.517148 13.027790 BFGS: 192 12:27:41 -622.094874 13.301425 BFGS: 193 12:27:41 -623.734041 13.572818 BFGS: 194 12:27:41 -625.436087 13.840326 BFGS: 195 12:27:42 -627.203011 14.106890 BFGS: 196 12:27:42 -629.036028 14.367847 BFGS: 197 12:27:42 -630.936593 14.622694 BFGS: 198 12:27:42 -632.905287 14.869514 BFGS: 199 12:27:43 -634.942292 15.106378 BFGS: 200 12:27:43 -637.047209 15.331614 BFGS: 201 12:27:43 -639.218943 15.543484 BFGS: 202 12:27:44 -641.455632 15.740315 BFGS: 203 12:27:44 -643.754592 15.920519 BFGS: 204 12:27:44 -646.112828 16.082645 BFGS: 205 12:27:44 -648.527428 16.232329 BFGS: 206 12:27:45 -650.990433 16.354696 BFGS: 207 12:27:45 -653.496089 16.455486 BFGS: 208 12:27:45 -656.037884 16.540823 BFGS: 209 12:27:46 -658.608994 16.598373 BFGS: 210 12:27:46 -661.204590 16.637168 BFGS: 211 12:27:46 -663.813494 16.652200 BFGS: 212 12:27:47 -666.428290 16.647434 BFGS: 213 12:27:47 -669.042123 16.624527 BFGS: 214 12:27:47 -671.648810 16.585263 BFGS: 215 12:27:48 -674.242934 16.532235 BFGS: 216 12:27:48 -676.819549 16.470235 BFGS: 217 12:27:48 -679.382100 16.409571 BFGS: 218 12:27:48 -681.939075 16.328092 BFGS: 219 12:27:49 -684.489407 16.226258 BFGS: 220 12:27:49 -687.031057 16.102254 BFGS: 221 12:27:49 -689.562859 15.954978 BFGS: 222 12:27:50 -692.083775 15.783048 BFGS: 223 12:27:50 -694.592757 15.584998 BFGS: 224 12:27:50 -697.088221 15.358996 BFGS: 225 12:27:50 -699.569383 15.104270 BFGS: 226 12:27:51 -702.033938 14.819043 BFGS: 227 12:27:51 -704.480970 14.514233 BFGS: 228 12:27:51 -706.907823 14.163772 BFGS: 229 12:27:51 -709.309920 13.791000 BFGS: 230 12:27:52 -711.684428 13.396734 BFGS: 231 12:27:52 -714.028374 13.025912 BFGS: 232 12:27:53 -716.331287 12.614856 BFGS: 233 12:27:53 -718.591596 12.178487 BFGS: 234 12:27:53 -720.799310 11.682558 BFGS: 235 12:27:54 -722.957057 11.139698 BFGS: 236 12:27:54 -725.057328 10.532728 BFGS: 237 12:27:54 -727.093879 9.886308 BFGS: 238 12:27:55 -729.056893 9.186860 BFGS: 239 12:27:55 -730.941550 8.424114 BFGS: 240 12:27:55 -732.718325 7.623534 BFGS: 241 12:27:56 -734.326008 6.793823 BFGS: 242 12:27:56 -735.770310 6.589794 BFGS: 243 12:27:56 -737.061376 6.441637 BFGS: 244 12:27:56 -738.208869 6.274189 BFGS: 245 12:27:57 -739.224289 6.094769 BFGS: 246 12:27:57 -740.118742 5.903997 BFGS: 247 12:27:58 -740.903385 5.705000 BFGS: 248 12:27:58 -741.590182 5.497092 BFGS: 249 12:27:58 -742.191524 5.282905 BFGS: 250 12:27:59 -742.719237 5.062433 BFGS: 251 12:27:59 -743.185135 4.838288 BFGS: 252 12:27:59 -743.600050 4.610140 BFGS: 253 12:28:00 -743.974320 4.380995 BFGS: 254 12:28:00 -744.316834 4.149511 BFGS: 255 12:28:01 -744.636073 4.798262 BFGS: 256 12:28:01 -744.937812 5.474023 BFGS: 257 12:28:01 -745.228561 6.098323 BFGS: 258 12:28:01 -745.510975 6.719623 BFGS: 259 12:28:02 -745.789070 7.281649 BFGS: 260 12:28:02 -746.063755 7.856679 BFGS: 261 12:28:03 -746.337862 8.361194 BFGS: 262 12:28:03 -746.611789 8.881810 BFGS: 263 12:28:03 -746.887368 9.350676 BFGS: 264 12:28:04 -747.165073 9.820405 BFGS: 265 12:28:04 -747.445959 10.256373 BFGS: 266 12:28:04 -747.730670 10.680641 BFGS: 267 12:28:04 -748.018658 11.083285 BFGS: 268 12:28:05 -748.309737 11.482829 BFGS: 269 12:28:05 -748.604730 11.865000 BFGS: 270 12:28:05 -748.903560 12.230666 BFGS: 271 12:28:05 -749.206909 12.596411 BFGS: 272 12:28:06 -749.513249 12.957707 BFGS: 273 12:28:06 -749.824059 13.311109 BFGS: 274 12:28:06 -750.138994 13.661745 BFGS: 275 12:28:06 -750.458255 14.001309 BFGS: 276 12:28:07 -750.782005 14.346816 BFGS: 277 12:28:07 -751.110479 14.688826 BFGS: 278 12:28:07 -751.443757 15.029935 BFGS: 279 12:28:07 -751.781820 15.369497 BFGS: 280 12:28:08 -752.124663 15.708947 BFGS: 281 12:28:08 -752.472229 16.047967 BFGS: 282 12:28:08 -752.824443 16.387355 BFGS: 283 12:28:08 -753.181191 16.726934 BFGS: 284 12:28:09 -753.542504 17.066775 BFGS: 285 12:28:09 -753.907574 17.408364 BFGS: 286 12:28:10 -754.276757 17.749630 BFGS: 287 12:28:10 -754.648851 18.093169 BFGS: 288 12:28:10 -755.024341 18.437680 BFGS: 289 12:28:10 -755.402989 18.781508 BFGS: 290 12:28:11 -755.784615 19.126126 BFGS: 291 12:28:11 -756.169203 19.468716 BFGS: 292 12:28:11 -756.555236 19.814423 BFGS: 293 12:28:12 -756.943247 20.159534 BFGS: 294 12:28:12 -757.333132 20.504496 BFGS: 295 12:28:12 -757.724820 20.848979 BFGS: 296 12:28:13 -758.118248 21.193150 BFGS: 297 12:28:13 -758.514217 21.536487 BFGS: 298 12:28:13 -758.911995 21.880260 BFGS: 299 12:28:14 -759.311600 22.224397 BFGS: 300 12:28:14 -759.713070 22.566410 BFGS: 301 12:28:14 -760.116316 22.908386 BFGS: 302 12:28:14 -760.521334 23.248142 BFGS: 303 12:28:15 -760.928084 23.587370 BFGS: 304 12:28:15 -761.336539 23.924095 BFGS: 305 12:28:15 -761.746685 24.259864 BFGS: 306 12:28:15 -762.158709 24.605839 BFGS: 307 12:28:15 -762.572865 24.935610 BFGS: 308 12:28:15 -762.988593 25.263680 BFGS: 309 12:28:15 -763.405853 25.588336 BFGS: 310 12:28:15 -763.824407 25.912211 BFGS: 311 12:28:16 -764.244361 26.230798 BFGS: 312 12:28:16 -764.665808 26.548534 BFGS: 313 12:28:16 -765.088547 26.859852 BFGS: 314 12:28:16 -765.512727 27.170436 BFGS: 315 12:28:16 -765.938060 27.473370 BFGS: 316 12:28:16 -766.364780 27.775897 BFGS: 317 12:28:16 -766.792484 28.069309 BFGS: 318 12:28:16 -767.221519 28.362847 BFGS: 319 12:28:16 -767.651341 28.645634 BFGS: 320 12:28:16 -768.082629 28.923487 BFGS: 321 12:28:16 -768.514138 29.197851 BFGS: 322 12:28:16 -768.946716 29.470907 BFGS: 323 12:28:16 -769.378874 29.735249 BFGS: 324 12:28:17 -769.812490 29.998160 BFGS: 325 12:28:17 -770.246981 30.247637 BFGS: 326 12:28:17 -770.682700 30.495941 BFGS: 327 12:28:17 -771.118923 30.729919 BFGS: 328 12:28:17 -771.556359 30.961740 BFGS: 329 12:28:17 -771.993010 31.182217 BFGS: 330 12:28:17 -772.431010 31.401665 BFGS: 331 12:28:17 -772.869119 31.604068 BFGS: 332 12:28:17 -773.308892 31.804785 BFGS: 333 12:28:17 -773.748161 31.987962 BFGS: 334 12:28:17 -774.188023 32.170780 BFGS: 335 12:28:17 -774.627081 32.341462 BFGS: 336 12:28:18 -775.067525 32.505732 BFGS: 337 12:28:18 -775.508486 32.648455 BFGS: 338 12:28:18 -775.950214 32.792418 BFGS: 339 12:28:18 -776.392052 32.921112 BFGS: 340 12:28:18 -776.835875 33.042625 BFGS: 341 12:28:18 -777.279777 33.148519 BFGS: 342 12:28:18 -777.726148 33.246773 BFGS: 343 12:28:18 -778.172716 33.329037 BFGS: 344 12:28:18 -778.622533 33.403045 BFGS: 345 12:28:18 -779.073686 33.451317 BFGS: 346 12:28:18 -779.525203 33.505253 BFGS: 347 12:28:18 -779.979642 33.552676 BFGS: 348 12:28:19 -780.439179 33.577465 BFGS: 349 12:28:19 -780.901795 33.602331 BFGS: 350 12:28:19 -781.371898 33.600485 BFGS: 351 12:28:19 -781.836584 33.578391 BFGS: 352 12:28:19 -782.301420 33.591336 BFGS: 353 12:28:19 -782.761600 34.018015 BFGS: 354 12:28:19 -783.224352 34.444998 BFGS: 355 12:28:19 -783.685098 34.853021 BFGS: 356 12:28:19 -784.150359 35.252784 BFGS: 357 12:28:19 -784.615698 35.638473 BFGS: 358 12:28:19 -785.088070 36.014042 BFGS: 359 12:28:19 -785.563080 36.374482 BFGS: 360 12:28:20 -786.047173 36.722082 BFGS: 361 12:28:20 -786.536437 37.051813 BFGS: 362 12:28:20 -787.035644 37.372438 BFGS: 363 12:28:20 -787.542584 37.670341 BFGS: 364 12:28:20 -788.060958 37.956517 BFGS: 365 12:28:20 -788.589211 38.200726 BFGS: 366 12:28:20 -789.129800 38.465472 BFGS: 367 12:28:20 -789.680122 38.682128 BFGS: 368 12:28:20 -790.243992 38.908923 BFGS: 369 12:28:20 -790.818191 39.089007 BFGS: 370 12:28:20 -791.408319 39.273242 BFGS: 371 12:28:21 -792.006649 39.419579 BFGS: 372 12:28:21 -792.622202 39.555264 BFGS: 373 12:28:21 -793.247409 39.674419 BFGS: 374 12:28:21 -793.889554 39.754797 BFGS: 375 12:28:21 -794.542542 39.845585 BFGS: 376 12:28:21 -795.212600 39.883879 BFGS: 377 12:28:21 -795.893019 39.944715 BFGS: 378 12:28:21 -796.590614 39.939191 BFGS: 379 12:28:21 -797.297788 39.969599 BFGS: 380 12:28:21 -798.022148 39.920190 BFGS: 381 12:28:21 -798.755319 39.919437 BFGS: 382 12:28:21 -799.504608 39.831955 BFGS: 383 12:28:21 -800.262779 39.799073 BFGS: 384 12:28:22 -801.034667 39.673374 BFGS: 385 12:28:22 -801.814479 39.594415 BFGS: 386 12:28:22 -802.608944 39.439831 BFGS: 387 12:28:22 -803.411014 39.326191 BFGS: 388 12:28:22 -804.226722 39.139728 BFGS: 389 12:28:22 -805.049260 38.991024 BFGS: 390 12:28:22 -805.884183 38.774048 BFGS: 391 12:28:22 -806.725311 38.572009 BFGS: 392 12:28:22 -807.575689 38.330898 BFGS: 393 12:28:22 -808.432906 38.117800 BFGS: 394 12:28:22 -809.297982 37.846117 BFGS: 395 12:28:23 -810.169242 37.600425 BFGS: 396 12:28:23 -811.046445 37.304084 BFGS: 397 12:28:23 -811.928925 37.024927 BFGS: 398 12:28:23 -812.816048 36.701581 BFGS: 399 12:28:23 -813.707774 36.394328 BFGS: 400 12:28:23 -814.601526 36.047481 BFGS: 401 12:28:23 -815.499612 35.697926 BFGS: 402 12:28:23 -816.399217 35.334065 BFGS: 403 12:28:23 -817.300711 34.976952 BFGS: 404 12:28:23 -818.202300 34.589944 BFGS: 405 12:28:23 -819.104973 34.208026 BFGS: 406 12:28:23 -820.006050 33.800494 BFGS: 407 12:28:24 -820.907409 33.396321 BFGS: 408 12:28:24 -821.805675 32.970339 BFGS: 409 12:28:24 -822.703005 32.543025 BFGS: 410 12:28:24 -823.595077 32.104927 BFGS: 411 12:28:24 -824.485702 31.659121 BFGS: 412 12:28:25 -825.369054 31.207859 BFGS: 413 12:28:25 -826.251280 30.749404 BFGS: 414 12:28:25 -827.123975 30.281531 BFGS: 415 12:28:25 -827.995246 29.809692 BFGS: 416 12:28:25 -828.855323 29.328600 BFGS: 417 12:28:25 -829.713300 28.844306 BFGS: 418 12:28:25 -830.558847 28.352052 BFGS: 419 12:28:25 -831.401605 27.856640 BFGS: 420 12:28:25 -832.230483 27.355127 BFGS: 421 12:28:25 -833.054628 26.850815 BFGS: 422 12:28:25 -833.865553 26.341338 BFGS: 423 12:28:25 -834.670687 25.839560 BFGS: 424 12:28:25 -835.459765 25.320841 BFGS: 425 12:28:26 -836.242082 24.799876 BFGS: 426 12:28:26 -837.010611 24.277388 BFGS: 427 12:28:26 -837.770862 23.751552 BFGS: 428 12:28:26 -838.517085 23.224437 BFGS: 429 12:28:26 -839.253824 22.694375 BFGS: 430 12:28:26 -839.976371 22.168977 BFGS: 431 12:28:26 -840.688168 21.634576 BFGS: 432 12:28:26 -841.385534 21.099251 BFGS: 433 12:28:26 -842.071450 20.562138 BFGS: 434 12:28:26 -842.742613 20.023924 BFGS: 435 12:28:26 -843.401519 19.484273 BFGS: 436 12:28:26 -844.045391 18.943681 BFGS: 437 12:28:27 -844.676270 18.401869 BFGS: 438 12:28:27 -845.291835 17.859294 BFGS: 439 12:28:27 -845.893737 17.315665 BFGS: 440 12:28:27 -846.480034 16.771413 BFGS: 441 12:28:27 -847.052049 16.226224 BFGS: 442 12:28:27 -847.608153 15.680494 BFGS: 443 12:28:27 -848.149389 15.133879 BFGS: 444 12:28:27 -848.674384 14.586739 BFGS: 445 12:28:27 -849.183943 14.038691 BFGS: 446 12:28:27 -849.676901 13.490050 BFGS: 447 12:28:27 -850.153952 12.940381 BFGS: 448 12:28:27 -850.614010 12.390662 BFGS: 449 12:28:27 -851.056561 11.842030 BFGS: 450 12:28:28 -851.482164 11.290406 BFGS: 451 12:28:28 -851.890185 10.737958 BFGS: 452 12:28:28 -852.280715 10.183543 BFGS: 453 12:28:28 -852.653044 9.627217 BFGS: 454 12:28:28 -853.007326 9.075126 BFGS: 455 12:28:29 -853.343055 8.512641 BFGS: 456 12:28:29 -853.659598 7.946588 BFGS: 457 12:28:29 -853.956437 7.375383 BFGS: 458 12:28:30 -854.233103 6.797894 BFGS: 459 12:28:30 -854.488934 6.212385 BFGS: 460 12:28:30 -854.723281 5.616306 BFGS: 461 12:28:30 -854.935253 5.006215 BFGS: 462 12:28:30 -855.123874 4.376462 BFGS: 463 12:28:30 -855.287807 3.718126 BFGS: 464 12:28:30 -855.425369 3.013892 BFGS: 465 12:28:31 -855.534670 2.224646 BFGS: 466 12:28:31 -855.609026 1.222568 BFGS: 467 12:28:31 -855.637049 1.077533 BFGS: 468 12:28:31 -855.717041 1.069389 BFGS: 469 12:28:31 -855.764257 0.960572 BFGS: 470 12:28:31 -855.802676 0.820338 BFGS: 471 12:28:32 -855.834859 0.658840 BFGS: 472 12:28:32 -855.860493 0.482401 BFGS: 473 12:28:32 -855.879396 0.420237 BFGS: 474 12:28:32 -855.891261 0.394355 BFGS: 475 12:28:32 -855.896150 0.345685 BFGS: 476 12:28:33 -855.897209 0.274724 BFGS: 477 12:28:33 -855.898999 0.114247 BFGS: 478 12:28:33 -855.899233 0.045720 BFGS: 479 12:28:33 -855.899292 0.027196 BFGS: 480 12:28:33 -855.899312 0.016249 BFGS: 481 12:28:34 -855.899319 0.003792 BFGS: 482 12:28:34 -855.899319 0.001004 BFGS: 483 12:28:34 -855.899319 0.000194 BFGS: 484 12:28:34 -855.899319 0.000030 BFGS: 485 12:28:34 -855.899319 0.000003 BFGS: 486 12:28:34 -855.899319 0.000001 BFGS: 487 12:28:34 -855.899319 0.000000 BFGS: 488 12:28:35 -855.899319 0.000000 BFGS: 489 12:28:35 -855.899319 0.000000 BFGS: 490 12:28:35 -855.899319 0.000000 Minimization converged after 490 steps. Maximum force component: 1.274374547140634e-08 eV/Angstrom Maximum stress component: 2.953997790577296e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.44658738e-32 0.00000000e+00 1.14699828e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.88681905e-01 2.11318095e-01 4.71286377e-01] [7.88681905e-01 5.77363810e-01 4.71286377e-01] [4.22636190e-01 2.11318095e-01 4.71286377e-01] [2.11318095e-01 7.88681905e-01 5.28713623e-01] [5.77363810e-01 7.88681905e-01 5.28713623e-01] [2.11318095e-01 4.22636190e-01 5.28713623e-01] [4.55348572e-01 5.44651428e-01 8.04619710e-01] [4.55348572e-01 9.10697144e-01 8.04619710e-01] [8.93028564e-02 5.44651428e-01 8.04619710e-01] [8.77984762e-01 1.22015238e-01 8.62046956e-01] [2.44030477e-01 1.22015238e-01 8.62046956e-01] [8.77984762e-01 7.55969523e-01 8.62046956e-01] [1.22015238e-01 8.77984762e-01 1.37953044e-01] [1.22015238e-01 2.44030477e-01 1.37953044e-01] [7.55969523e-01 8.77984762e-01 1.37953044e-01] [5.44651428e-01 4.55348572e-01 1.95380290e-01] [9.10697144e-01 4.55348572e-01 1.95380290e-01] [5.44651428e-01 8.93028564e-02 1.95380290e-01] [8.77596912e-01 1.22403088e-01 6.03313759e-01] [8.77596912e-01 7.55193823e-01 6.03313759e-01] [2.44806177e-01 1.22403088e-01 6.03313759e-01] [1.22403088e-01 8.77596912e-01 3.96686241e-01] [7.55193823e-01 8.77596912e-01 3.96686241e-01] [1.22403088e-01 2.44806177e-01 3.96686241e-01] [5.44263578e-01 4.55736422e-01 9.36647093e-01] [5.44263578e-01 8.85271568e-02 9.36647093e-01] [9.11472843e-01 4.55736422e-01 9.36647093e-01] [7.89069755e-01 2.10930245e-01 7.30019574e-01] [4.21860490e-01 2.10930245e-01 7.30019574e-01] [7.89069755e-01 5.78139510e-01 7.30019574e-01] [2.10930245e-01 7.89069755e-01 2.69980426e-01] [2.10930245e-01 4.21860490e-01 2.69980426e-01] [5.78139510e-01 7.89069755e-01 2.69980426e-01] [4.55736422e-01 5.44263578e-01 6.33529074e-02] [8.85271568e-02 5.44263578e-01 6.33529074e-02] [4.55736422e-01 9.11472843e-01 6.33529074e-02] [0.00000000e+00 2.78180348e-32 2.65986274e-01] [0.00000000e+00 9.06774504e-17 7.34013726e-01] [6.66666667e-01 3.33333333e-01 5.99319607e-01] [6.66666667e-01 3.33333333e-01 6.73470594e-02] [3.33333333e-01 6.66666667e-01 9.32652941e-01] [3.33333333e-01 6.66666667e-01 4.00680393e-01]] cellpar = Cell([[4.371301561556331, 7.260418210891843e-17, 6.158280072302703e-36], [-2.1856507807781655, 3.785658199910332, 1.4719284597458446e-35], [-2.160338136965942e-36, 1.230274139615731e-35, 10.977459873039466]]) forces = [[ 3.83149879e-31 6.63635057e-31 3.84875064e-30] [ 3.83149879e-31 6.63635057e-31 -1.32300803e-29] [ 3.83149879e-31 6.63635057e-31 3.84875064e-30] [ 1.10364073e-08 -6.37187274e-09 1.19799399e-09] [ 1.44337383e-24 1.27437455e-08 1.19799399e-09] [-1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 2.17248207e-24 -1.27437455e-08 -1.19799399e-09] [ 1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-3.82684330e-24 1.27437455e-08 1.19799399e-09] [-1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 2.10987396e-25 -1.27437455e-08 -1.19799399e-09] [ 1.10364073e-08 -6.37187274e-09 1.19799399e-09] [ 3.25130178e-24 1.27437455e-08 1.19799399e-09] [-1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 1.10364073e-08 6.37187274e-09 -1.19799399e-09] [-3.25130178e-24 -1.27437455e-08 -1.19799399e-09] [-3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 4.55405566e-25 -4.31595670e-09 -5.41081333e-09] [ 3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-3.73772814e-09 -2.15797835e-09 5.41081333e-09] [ 3.71775047e-25 4.31595670e-09 5.41081333e-09] [-3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 4.18152593e-26 -4.31595670e-09 -5.41081333e-09] [ 3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-8.68995872e-25 4.31595670e-09 5.41081333e-09] [-3.73772814e-09 2.15797835e-09 -5.41081333e-09] [-3.49681040e-26 -4.31595670e-09 -5.41081333e-09] [ 3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-1.32097786e-24 4.31595670e-09 5.41081333e-09] [-1.53259951e-29 5.30908045e-30 8.46809475e-10] [ 6.13039806e-30 -8.47221171e-46 -8.46809475e-10] [-6.89669781e-30 8.34493482e-46 8.46809475e-10] [ 1.22607961e-29 -1.06181609e-29 -8.46809475e-10] [-1.66650102e-46 9.49042684e-46 8.46809475e-10] [ 1.66650102e-46 -9.49042684e-46 -8.46809475e-10]] stress = [-1.72124535e-10 -1.72124535e-10 2.95399779e-10 1.32964308e-44 4.57026853e-45 -1.86547243e-26] energy per atom = -19.019984868440645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0